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{
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{
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"spacegroup": 225
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{
"id": "mp-1218253",
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"structure_string": "Sr2 La2 Ru4 O12\n1.0\n5.643254 0.000000 0.000000\n0.000000 5.648220 0.000000\n0.000000 0.000000 7.969346\nSr La Ru O\n2 2 4 12\ndirect\n0.786725 0.494530 0.500000 Sr\n0.213275 0.994530 0.000000 Sr\n0.290202 0.007110 0.500000 La\n0.709798 0.507110 0.000000 La\n0.249643 0.499984 0.750662 Ru\n0.750357 0.999984 0.250662 Ru\n0.249643 0.499984 0.249338 Ru\n0.750357 0.999984 0.749338 Ru\n0.954052 0.703480 0.793890 O\n0.462661 0.788060 0.209685 O\n0.537339 0.288060 0.290315 O\n0.045948 0.203480 0.706110 O\n0.537339 0.288060 0.709685 O\n0.045948 0.203480 0.293890 O\n0.954052 0.703480 0.206110 O\n0.462661 0.788060 0.790315 O\n0.242222 0.588421 0.500000 O\n0.735887 0.926892 0.500000 O\n0.264113 0.426892 0.000000 O\n0.757778 0.088421 0.000000 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "La-O-Ru-Sr",
"density": 6.859535544741108,
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"volume": 254.01764484137303,
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"formula_full": "Sr2 La2 Ru4 O12",
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"updated_at": "2021-11-28T01:38:30.384000Z",
"spacegroup": 31
},
{
"id": "mp-34141",
"created_at": "2022-09-04T14:47:45.062460Z",
"structure_string": "Sr2 La4 S8\n1.0\n-4.410531 4.410531 4.396377\n4.410531 -4.410531 4.396377\n4.410531 4.410531 -4.396377\nSr La S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Sr\n0.125000 0.503510 0.878510 La\n0.496490 0.375000 0.621490 La\n0.625000 0.246490 0.121490 La\n0.753510 0.875000 0.378510 La\n0.866779 0.617755 0.098249 S\n0.018530 0.269505 0.401751 S\n0.231470 0.133221 0.750975 S\n0.383221 0.981470 0.250975 S\n0.519505 0.768530 0.901751 S\n0.382245 0.480495 0.249025 S\n0.730495 0.132245 0.749025 S\n0.867755 0.616779 0.598249 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.7928912399565435,
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"volume": 342.0870834131047,
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"formula_full": "Sr2 La4 S8",
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"updated_at": "2021-11-28T01:38:23.308000Z",
"spacegroup": 122
},
{
"id": "mp-1218142",
"created_at": "2022-09-04T14:46:42.527369Z",
"structure_string": "Sr1 La1 Sc1 O4\n1.0\n-2.035569 2.035569 6.302534\n2.035569 -2.035569 6.302534\n2.035569 2.035569 -6.302534\nSr La Sc O\n1 1 1 4\ndirect\n0.643356 0.643356 0.000000 Sr\n0.358544 0.358544 0.000000 La\n0.003113 0.003113 0.000000 Sc\n0.830837 0.830837 0.000000 O\n0.177037 0.177037 0.000000 O\n0.493556 0.993556 0.500000 O\n0.993556 0.493556 0.500000 O\n",
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"elements": [
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],
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"density": 5.3329506985098485,
"density_atomic": 0.0670117862959463,
"volume": 104.45923600791174,
"volume_molar": 8.9866888988815,
"formula_full": "Sr1 La1 Sc1 O4",
"formula_reduced": "SrLaScO4",
"formula_anonymous": "ABCD4",
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"total_magnetization": 6e-07,
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"updated_at": "2021-11-28T01:37:47.455000Z",
"spacegroup": 107
},
{
"id": "mp-1218207",
"created_at": "2022-09-04T14:40:43.425675Z",
"structure_string": "Sr2 La2 Sc2 O8\n1.0\n2.874661 -6.239673 0.000000\n2.874661 6.239673 0.000000\n0.000000 0.000000 5.890514\nSr La Sc O\n2 2 2 8\ndirect\n0.604966 0.395034 0.513223 Sr\n0.395034 0.604966 0.013223 Sr\n0.891491 0.108509 0.481881 La\n0.108509 0.891491 0.981881 La\n0.254471 0.745529 0.495898 Sc\n0.745529 0.254471 0.995898 Sc\n0.016338 0.475177 0.743419 O\n0.983662 0.524823 0.243419 O\n0.475177 0.016338 0.243419 O\n0.524823 0.983662 0.743419 O\n0.582944 0.417056 0.938462 O\n0.929518 0.070482 0.083698 O\n0.417056 0.582944 0.438462 O\n0.070482 0.929518 0.583698 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.272453449437438,
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"volume": 211.31564687162373,
"volume_molar": 9.089804073224084,
"formula_full": "Sr2 La2 Sc2 O8",
"formula_reduced": "SrLaScO4",
"formula_anonymous": "ABCD4",
"energy": -116.89110631,
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"updated_at": "2021-11-28T01:35:10.662000Z",
"spacegroup": 36
},
{
"id": "mp-33569",
"created_at": "2022-09-04T14:47:28.387670Z",
"structure_string": "Sr2 La4 Se8\n1.0\n-4.588903 4.588903 4.583496\n4.588903 -4.588903 4.583496\n4.588903 4.588903 -4.583496\nSr La Se\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Sr\n0.125000 0.501256 0.876256 La\n0.625000 0.248744 0.123744 La\n0.498744 0.375000 0.623744 La\n0.751256 0.875000 0.376256 La\n0.381776 0.479628 0.249105 Se\n0.019478 0.270372 0.402149 Se\n0.230522 0.132671 0.750895 Se\n0.382671 0.980522 0.250895 Se\n0.520372 0.769478 0.902149 Se\n0.867329 0.618224 0.097851 Se\n0.729628 0.131776 0.749105 Se\n0.868224 0.617329 0.597851 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.860360790455135,
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"volume": 386.0775987211687,
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"formula_full": "Sr2 La4 Se8",
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"formula_anonymous": "AB2C4",
"energy": -83.55126324,
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"spacegroup": 122
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{
"id": "mp-694929",
"created_at": "2022-09-04T14:45:54.261900Z",
"structure_string": "Sr2 La2 Ta4 N6 O6\n1.0\n5.723737 0.000000 0.000000\n0.110312 5.732152 0.000000\n0.006551 0.003218 8.232382\nSr La Ta N O\n2 2 4 6 6\ndirect\n0.003142 0.016505 0.752710 Sr\n0.506079 0.486216 0.257622 Sr\n0.500573 0.530283 0.758763 La\n0.006015 0.980492 0.253975 La\n0.996730 0.490487 0.012059 Ta\n0.007905 0.510354 0.512279 Ta\n0.496166 0.994533 0.509466 Ta\n0.509553 0.011341 0.009855 Ta\n0.926762 0.506689 0.744153 N\n0.776458 0.219674 0.019500 N\n0.545454 0.973288 0.745058 N\n0.428834 0.018803 0.244625 N\n0.231752 0.768866 0.515607 N\n0.045275 0.494662 0.244941 N\n0.787652 0.210935 0.464795 O\n0.719755 0.723873 0.029583 O\n0.729578 0.726066 0.461914 O\n0.277016 0.281760 0.956414 O\n0.284016 0.281187 0.536056 O\n0.221286 0.773987 0.970626 O\n",
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"elements": [
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"formula_full": "Sr2 La2 Ta4 N6 O6",
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"spacegroup": 1
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{
"id": "mp-1173186",
"created_at": "2022-09-04T14:45:41.732757Z",
"structure_string": "Sr6 La6 Ta6 Co6 O36\n1.0\n2.841570 -4.921744 0.000000\n2.841570 4.921744 0.000000\n0.000000 0.000000 27.914013\nSr La Ta Co O\n6 6 6 6 36\ndirect\n0.666667 0.333333 0.030860 Sr\n0.333333 0.666667 0.211910 Sr\n0.000000 0.000000 0.375260 Sr\n0.000000 0.000000 0.124208 Sr\n0.666667 0.333333 0.542148 Sr\n0.333333 0.666667 0.707240 Sr\n0.666667 0.333333 0.292616 La\n0.333333 0.666667 0.458578 La\n0.000000 0.000000 0.888909 La\n0.000000 0.000000 0.624364 La\n0.666667 0.333333 0.791695 La\n0.333333 0.666667 0.957915 La\n0.666667 0.333333 0.169414 Ta\n0.333333 0.666667 0.081413 Ta\n0.333333 0.666667 0.333431 Ta\n0.666667 0.333333 0.666349 Ta\n0.000000 0.000000 0.500296 Ta\n0.333333 0.666667 0.831872 Ta\n0.000000 0.000000 0.999553 Co\n0.000000 0.000000 0.250020 Co\n0.666667 0.333333 0.417093 Co\n0.333333 0.666667 0.583274 Co\n0.000000 0.000000 0.750187 Co\n0.666667 0.333333 0.917744 Co\n0.171039 0.828961 0.042001 O\n0.002315 0.501158 0.125816 O\n0.171039 0.342077 0.042001 O\n0.498842 0.997685 0.125816 O\n0.657923 0.828961 0.042001 O\n0.498842 0.501158 0.125816 O\n0.828250 0.171750 0.208893 O\n0.660322 0.830161 0.292067 O\n0.828250 0.656500 0.208893 O\n0.169839 0.339678 0.292067 O\n0.343500 0.171750 0.208893 O\n0.169839 0.830161 0.292067 O\n0.497727 0.502273 0.374345 O\n0.327697 0.163849 0.459010 O\n0.497727 0.995454 0.374345 O\n0.836151 0.672303 0.459010 O\n0.004546 0.502273 0.374345 O\n0.164150 0.835850 0.541214 O\n0.836151 0.163849 0.459010 O\n0.994787 0.497393 0.625370 O\n0.164150 0.328300 0.541214 O\n0.502607 0.005213 0.625370 O\n0.671700 0.835850 0.541214 O\n0.502607 0.497393 0.625370 O\n0.661623 0.830812 0.792157 O\n0.830662 0.169338 0.707733 O\n0.830662 0.661324 0.707733 O\n0.169188 0.338377 0.792157 O\n0.338676 0.169338 0.707733 O\n0.169188 0.830812 0.792157 O\n0.497783 0.502217 0.873877 O\n0.325856 0.162928 0.955400 O\n0.497783 0.995566 0.873877 O\n0.837072 0.674144 0.955400 O\n0.004434 0.502217 0.873877 O\n0.837072 0.162928 0.955400 O\n",
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"elements": [
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],
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"formula_full": "Sr6 La6 Ta6 Co6 O36",
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"spacegroup": 156
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{
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"structure_string": "Sr4 La4 Ta4 Mn4 O24\n1.0\n-5.709581 5.865939 0.012336\n-5.709620 -5.865977 0.012348\n-5.677022 -0.000027 8.139720\nSr La Ta Mn O\n4 4 4 4 24\ndirect\n0.391371 0.352887 0.248595 Sr\n0.891366 0.852882 0.248597 Sr\n0.102880 0.641366 0.748591 Sr\n0.602880 0.141370 0.748599 Sr\n0.410040 0.855821 0.245377 La\n0.910041 0.355819 0.245377 La\n0.105820 0.160033 0.745382 La\n0.605815 0.660035 0.745384 La\n0.748377 0.252902 0.999549 Ta\n0.248384 0.752913 0.999543 Ta\n0.002913 0.998383 0.499544 Ta\n0.502910 0.498382 0.499546 Ta\n0.997972 0.504568 0.498750 Mn\n0.254566 0.247984 0.998745 Mn\n0.497964 0.004568 0.498754 Mn\n0.754579 0.747974 0.998745 Mn\n0.347617 0.816025 0.761475 O\n0.847619 0.316025 0.761479 O\n0.566033 0.597619 0.261478 O\n0.066024 0.097616 0.261480 O\n0.761774 0.991003 0.047377 O\n0.261774 0.490998 0.047381 O\n0.241002 0.511775 0.547375 O\n0.740996 0.011770 0.547386 O\n0.559672 0.756296 0.462722 O\n0.059674 0.256293 0.462722 O\n0.006294 0.309672 0.962723 O\n0.506297 0.809670 0.962719 O\n0.487318 0.175195 0.048301 O\n0.987323 0.675192 0.048298 O\n0.925191 0.737320 0.548306 O\n0.425188 0.237321 0.548306 O\n0.260975 0.968713 0.449555 O\n0.760973 0.468712 0.449556 O\n0.718711 0.510972 0.949560 O\n0.218715 0.010978 0.949554 O\n0.945039 0.916436 0.738292 O\n0.445041 0.416438 0.738288 O\n0.166433 0.695039 0.238291 O\n0.666438 0.195035 0.238293 O\n",
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"formula_full": "Sr4 La4 Ta4 Mn4 O24",
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},
{
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"created_at": "2022-09-04T14:41:06.493685Z",
"structure_string": "Sr2 La2 Ta2 Ni2 O12\n1.0\n-4.003461 0.000001 -4.003464\n-0.000005 -4.003471 -4.003458\n-4.003463 -8.006958 4.003467\nSr La Ta Ni O\n2 2 2 2 12\ndirect\n0.375001 0.249997 0.125003 Sr\n0.874999 0.250002 0.624997 Sr\n0.124999 0.750002 0.374997 La\n0.625001 0.749999 0.875002 La\n0.750000 0.499999 0.250001 Ta\n0.250000 0.500001 0.749999 Ta\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.120515 0.252990 0.373505 O\n0.620515 0.252988 0.873507 O\n0.626495 0.252990 0.373504 O\n0.126497 0.252988 0.873507 O\n0.626495 0.747010 0.373505 O\n0.126496 0.747008 0.873508 O\n0.873504 0.747011 0.126494 O\n0.373505 0.747011 0.626495 O\n0.873504 0.252991 0.126494 O\n0.373505 0.252990 0.626494 O\n0.379485 0.747011 0.126494 O\n0.879484 0.747011 0.626494 O\n",
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"formula_full": "Sr2 La2 Ta2 Ni2 O12",
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{
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"formula_full": "Sr5 La5 Ta5 Ni5 O30",
"formula_reduced": "SrLaTaNiO6",
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}
]
}